Materials Data on Li4Fe7(OF7)2 by Materials Project

Dataset · Fri Feb 14 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1294916· OSTI ID:1294916

Li4Fe7(OF7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.64 Å. There are a spread of Li–F bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.79–2.34 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.32 Å. There are a spread of Li–F bond distances ranging from 1.67–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.68–2.45 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.57 Å) and one longer (1.73 Å) Fe–F bond length. In the second Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.61 Å) and one longer (2.20 Å) Fe–O bond length. There are one shorter (1.76 Å) and one longer (2.42 Å) Fe–F bond lengths. In the third Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to one O2- and four F1- atoms. The Fe–O bond length is 2.47 Å. There are a spread of Fe–F bond distances ranging from 1.72–2.38 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to one O2- and five F1- atoms. The Fe–O bond length is 2.58 Å. There are a spread of Fe–F bond distances ranging from 1.65–2.60 Å. In the fifth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.68–2.21 Å. In the sixth Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.61 Å) and one longer (2.14 Å) Fe–O bond length. There are one shorter (1.78 Å) and one longer (2.29 Å) Fe–F bond lengths. In the seventh Fe2+ site, Fe2+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) Fe–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and three Fe2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Fe2+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Fe2+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe2+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Fe2+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Fe2+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1294916
• Report Number(s): mp-764476
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Li-O
Li4Fe7(OF7)2
crystal structure